Example: Scalar-ZORA open-shell atom

This example performs an unrestricted scalar-ZORA Hartree–Fock calculation for the one-electron uranium ion \(\mathrm{U}^{91+}\).

Download ZORA_U_atom.run

#!/bin/sh

export NSCM=1

"$AMSBIN/ams" << eor

Task SinglePoint
System
    Atoms
        U 0.0 0.0 0.0
    End
    Charge 91.0
End

Engine Gouda
    XCFunctional HF
    Unrestricted
    SpinPolarization 1.0
    Basis
        Type jorge-TZP-ZORA-uncontracted
        FitType jorge-TZP-ZORA-uncontracted-autoaux
        GuessType minao-1
    End
    Relativity
        Level Scalar
    End
    XCGridLevel 5
EndEngine
eor